X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=f6ea06a52205cfe6c69d0abc8fe91d5f8c570fa4;hb=18010d3bb85a86b499dc4569225e21faffea9634;hp=074db7c4bb5d8874f481ff998bdd5a5c94b3ec5e;hpb=a1174757c39d2d9dc4579febaeb2e7d3d84602a3;p=unres.git diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index 074db7c..f6ea06a 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -106,9 +106,9 @@ C read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2), & (bthet(j,i,1,1),j=1,2) read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3) - read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) - read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) - sigc0(i)=sigc0(i)**2 + read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) + read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) + sigc0(i)=sigc0(i)**2 enddo do i=1,ntyp athet(1,i,1,-1)=athet(1,i,1,1) @@ -144,6 +144,7 @@ C gthet(j,i)=gthet(j,-i) enddo enddo + close (ithep) if (lprint) then if (.not.LaTeX) then @@ -210,7 +211,9 @@ C read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble nntheterm=max0(ntheterm,ntheterm2,ntheterm3) + write(iout,*) "I am here",ntyp1 read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1) +C write(iout,*) "I am herew" do i=-ntyp1,-1 ithetyp(i)=-ithetyp(-i) enddo @@ -460,18 +463,10 @@ C bsc(1,i)=0.0D0 read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3), & ((blower(k,l,1),l=1,k),k=1,3) - censc(1,1,-i)=censc(1,1,i) - censc(2,1,-i)=censc(2,1,i) - censc(3,1,-i)=-censc(3,1,i) - do j=2,nlob(i) read (irotam,*,end=112,err=112) bsc(j,i) read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3), & ((blower(k,l,j),l=1,k),k=1,3) - censc(1,j,-i)=censc(1,j,i) - censc(2,j,-i)=censc(2,j,i) - censc(3,j,-i)=-censc(3,j,i) -C BSC is amplitude of Gaussian enddo do j=1,nlob(i) do k=1,3 @@ -482,14 +477,6 @@ C BSC is amplitude of Gaussian enddo gaussc(k,l,j,i)=akl gaussc(l,k,j,i)=akl - if (((k.eq.3).and.(l.ne.3)) - & .or.((l.eq.3).and.(k.ne.3))) then - gaussc(k,l,j,-i)=-akl - gaussc(l,k,j,-i)=-akl - else - gaussc(k,l,j,-i)=akl - gaussc(l,k,j,-i)=akl - endif enddo enddo enddo @@ -621,18 +608,18 @@ C do i=-ntyp,-1 itortyp(i)=-itortyp(-i) enddo -c write (iout,*) 'ntortyp',ntortyp + write (iout,*) 'ntortyp',ntortyp do i=0,ntortyp-1 - do j=-ntortyp+1,ntortyp-1 - read (itorp,*,end=113,err=113) nterm(i,j,iblock), + do j=-ntortyp+1,ntortyp-1 + read (itorp,*,end=113,err=113) nterm(i,j,iblock), & nlor(i,j,iblock) nterm(-i,-j,iblock)=nterm(i,j,iblock) nlor(-i,-j,iblock)=nlor(i,j,iblock) v0ij=0.0d0 si=-1.0d0 - do k=1,nterm(i,j,iblock) - read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock), - & v2(k,i,j,iblock) + do k=1,nterm(i,j,iblock) + read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock), + & v2(k,i,j,iblock) v1(k,-i,-j,iblock)=v1(k,i,j,iblock) v2(k,-i,-j,iblock)=-v2(k,i,j,iblock) v0ij=v0ij+si*v1(k,i,j,iblock) @@ -641,9 +628,9 @@ c write(iout,*) i,j,k,iblock,nterm(i,j,iblock) c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock), c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) enddo - do k=1,nlor(i,j,iblock) + do k=1,nlor(i,j,iblock) read (itorp,*,end=113,err=113) kk,vlor1(k,i,j), - & vlor2(k,i,j),vlor3(k,i,j) + & vlor2(k,i,j),vlor3(k,i,j) v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2) enddo v0(i,j,iblock)=v0ij @@ -653,18 +640,18 @@ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) enddo close (itorp) if (lprint) then - write (iout,'(/a/)') 'Torsional constants:' - do i=1,ntortyp - do j=1,ntortyp + write (iout,'(/a/)') 'Torsional constants:' + do i=1,ntortyp + do j=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' do k=1,nterm(i,j,iblock) - write (iout,'(2(1pe15.5))') v1(k,i,j,iblock), + write (iout,'(2(1pe15.5))') v1(k,i,j,iblock), & v2(k,i,j,iblock) enddo write (iout,*) 'Lorenz constants' do k=1,nlor(i,j,iblock) - write (iout,'(3(1pe15.5))') + write (iout,'(3(1pe15.5))') & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) enddo enddo @@ -673,6 +660,9 @@ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) C C 6/23/01 Read parameters for double torsionals C +C do i=1,ntortyp +C do j=1,ntortyp +C do k=1,ntortyp do iblock=1,2 do i=0,ntortyp-1 do j=-ntortyp+1,ntortyp-1 @@ -690,17 +680,17 @@ c & i,j,k,t1,t2,t3 #endif stop "Error in double torsional parameter file" endif - read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock), + read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock), & ntermd_2(i,j,k,iblock) ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock) ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock) read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1, & ntermd_1(i,j,k,iblock)) - read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k,iblock),l=1, + read (itordp,*,end=114,err=114)(v1s(1,l,i,j,k,iblock),l=1, & ntermd_1(i,j,k,iblock)) - read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k,iblock),l=1, + read (itordp,*,end=114,err=114)(v1c(2,l,i,j,k,iblock),l=1, & ntermd_1(i,j,k,iblock)) - read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k,iblock),l=1, + read (itordp,*,end=114,err=114)(v1s(2,l,i,j,k,iblock),l=1, & ntermd_1(i,j,k,iblock)) C Martix of D parameters for one dimesional foureir series do l=1,ntermd_1(i,j,k,iblock) @@ -729,7 +719,7 @@ C Martix of D parameters for two dimesional fourier series enddo!i enddo!iblock if (lprint) then - write (iout,*) + write (iout,*) write (iout,*) 'Constants for double torsionals' do iblock=1,2 do i=0,ntortyp-1 @@ -750,13 +740,13 @@ C Martix of D parameters for two dimesional fourier series write (iout,*) 'Pairs of angles:' write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) do l=1,ntermd_2(i,j,k,iblock) - write (iout,'(i5,20f10.5)') + write (iout,'(i5,20f10.5)') & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) do l=1,ntermd_2(i,j,k,iblock) - write (iout,'(i5,20f10.5)') + write (iout,'(i5,20f10.5)') & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)), & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo @@ -771,20 +761,22 @@ C Read of Side-chain backbone correlation parameters C Modified 11 May 2012 by Adasko CCC C - read (isccor,*,end=119,err=119) nsccortyp + read (isccor,*,end=1113,err=1113) nsccortyp #ifdef SCCORPDB - read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) + write (iout,*) "Tu wchodze" + read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp) do i=-ntyp,-1 isccortyp(i)=-isccortyp(-i) enddo iscprol=isccortyp(20) -c write (iout,*) 'ntortyp',ntortyp +C write (iout,*) 'ntortyp',ntortyp maxinter=3 cc maxinter is maximum interaction sites do l=1,maxinter do i=1,nsccortyp - do j=1,nsccortyp - read (isccor,*,end=119,err=119) nterm_sccor(i,j),nlor_sccor(i,j) + do j=1,nsccortyp + read (isccor,*,end=1113,err=1113) nterm_sccor(i,j), + & nlor_sccor(i,j) v0ijsccor=0.0d0 v0ijsccor1=0.0d0 v0ijsccor2=0.0d0 @@ -793,9 +785,10 @@ cc maxinter is maximum interaction sites nterm_sccor(-i,j)=nterm_sccor(i,j) nterm_sccor(-i,-j)=nterm_sccor(i,j) nterm_sccor(i,-j)=nterm_sccor(i,j) - do k=1,nterm_sccor(i,j) - read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j) + do k=1,nterm_sccor(i,j) + read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) & ,v2sccor(k,l,i,j) +c write(iout,*) "k=",kk if (j.eq.iscprol) then if (i.eq.isccortyp(10)) then v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) @@ -828,14 +821,16 @@ cc maxinter is maximum interaction sites endif endif endif +C read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) +C & ,v2sccor(k,l,i,j) v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j) v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j) v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j) si=-si enddo - do k=1,nlor_sccor(i,j) - read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j), + do k=1,nlor_sccor(i,j) + read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j), & vlor2sccor(k,i,j),vlor3sccor(k,i,j) v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) @@ -849,6 +844,7 @@ cc maxinter is maximum interaction sites enddo close (isccor) #else + write(iout,*) "a tu nie wchodze" read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) c write (iout,*) 'ntortyp',ntortyp maxinter=3 @@ -907,7 +903,7 @@ C write (iout,*) "Coefficients of the cumulants" endif read (ifourier,*) nloctyp - do i=0,nloctyp-1 + do i=1,nloctyp read (ifourier,*,end=115,err=115) read (ifourier,*,end=115,err=115) (b(ii),ii=1,13) if (lprint) then @@ -916,8 +912,6 @@ C endif B1(1,i) = b(3) B1(2,i) = b(5) - B1(1,-i) = b(3) - B1(2,-i) = -b(5) c b1(1,i)=0.0d0 c b1(2,i)=0.0d0 B1tilde(1,i) = b(3) @@ -928,19 +922,12 @@ c b1tilde(1,i)=0.0d0 c b1tilde(2,i)=0.0d0 B2(1,i) = b(2) B2(2,i) = b(4) - B2(1,-i) =b(2) - B2(2,-i) =-b(4) - c b2(1,i)=0.0d0 c b2(2,i)=0.0d0 CC(1,1,i)= b(7) CC(2,2,i)=-b(7) CC(2,1,i)= b(9) CC(1,2,i)= b(9) - CC(1,1,-i)= b(7) - CC(2,2,-i)=-b(7) - CC(2,1,-i)=-b(9) - CC(1,2,-i)=-b(9) c CC(1,1,i)=0.0d0 c CC(2,2,i)=0.0d0 c CC(2,1,i)=0.0d0 @@ -949,11 +936,6 @@ c CC(1,2,i)=0.0d0 Ctilde(1,2,i)=b(9) Ctilde(2,1,i)=-b(9) Ctilde(2,2,i)=b(7) - Ctilde(1,1,-i)=b(7) - Ctilde(1,2,-i)=-b(9) - Ctilde(2,1,-i)=b(9) - Ctilde(2,2,-i)=b(7) - c Ctilde(1,1,i)=0.0d0 c Ctilde(1,2,i)=0.0d0 c Ctilde(2,1,i)=0.0d0 @@ -962,10 +944,6 @@ c Ctilde(2,2,i)=0.0d0 DD(2,2,i)=-b(6) DD(2,1,i)= b(8) DD(1,2,i)= b(8) - DD(1,1,-i)= b(6) - DD(2,2,-i)=-b(6) - DD(2,1,-i)=-b(8) - DD(1,2,-i)=-b(8) c DD(1,1,i)=0.0d0 c DD(2,2,i)=0.0d0 c DD(2,1,i)=0.0d0 @@ -974,11 +952,6 @@ c DD(1,2,i)=0.0d0 Dtilde(1,2,i)=b(8) Dtilde(2,1,i)=-b(8) Dtilde(2,2,i)=b(6) - Dtilde(1,1,-i)=b(6) - Dtilde(1,2,-i)=-b(8) - Dtilde(2,1,-i)=b(8) - Dtilde(2,2,-i)=b(6) - c Dtilde(1,1,i)=0.0d0 c Dtilde(1,2,i)=0.0d0 c Dtilde(2,1,i)=0.0d0 @@ -987,11 +960,6 @@ c Dtilde(2,2,i)=0.0d0 EE(2,2,i)=-b(10)+b(11) EE(2,1,i)= b(12)-b(13) EE(1,2,i)= b(12)+b(13) - EE(1,1,-i)= b(10)+b(11) - EE(2,2,-i)=-b(10)+b(11) - EE(2,1,-i)=-b(12)+b(13) - EE(1,2,-i)=-b(12)-b(13) - c ee(1,1,i)=1.0d0 c ee(2,2,i)=1.0d0 c ee(2,1,i)=0.0d0 @@ -1296,6 +1264,9 @@ c v3ss=0.0d0 goto 999 113 write (iout,*) "Error reading torsional energy parameters." goto 999 + 1113 write (iout,*) + & "Error reading side-chain torsional energy parameters." + goto 999 114 write (iout,*) "Error reading double torsional energy parameters." goto 999 115 write (iout,*)